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Merge remote-tracking branch 'upstream/develop' into develop
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‎.github/workflows/build_test_cmake.yml‎

Lines changed: 9 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -17,17 +17,17 @@ jobs:
1717
name: "Build with Intel toolchain"
1818

1919
- tag: gnu
20-
build_args: "-DENABLE_LIBXC=1 -DDENABLE_MLALGO=1 -DENABLE_LIBRI=1"
20+
build_args: "-DENABLE_LIBXC=1 -DENABLE_MLALGO=1 -DENABLE_LIBRI=1"
2121
name: "Build extra components with GNU toolchain"
2222
- tag: intel
23-
build_args: "-DENABLE_LIBXC=1 -DENABLE_MLALGO=1 -DENABLE_LIBRI=1"
23+
build_args: "-DENABLE_LIBXC=1 -DENABLE_PEXSI=1 -DENABLE_MLALGO=1 -DENABLE_LIBRI=1"
2424
name: "Build extra components with Intel toolchain"
2525

2626
- tag: cuda
2727
build_args: "-DUSE_CUDA=1"
2828
name: "Build with CUDA support"
2929
- tag: gnu
30-
build_args: "-DENABLE_LCAO=OFF"
30+
build_args: "-DENABLE_LCAO=0"
3131
name: "Build without LCAO"
3232
- tag: gnu
3333
build_args: "-DUSE_ELPA=0 "
@@ -43,12 +43,17 @@ jobs:
4343
container: ghcr.io/deepmodeling/abacus-${{ matrix.tag }}
4444
steps:
4545
- name: Checkout
46-
uses: actions/checkout@v5
46+
uses: actions/checkout@v6
4747
with:
4848
submodules: recursive
4949

5050
- name: Build
5151
run: |
5252
git config --global --add safe.directory `pwd`
53+
export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_ROOT}/lib:${SUPERLU32_DIST_ROOT}/lib:${PEXSI32_ROOT}/lib:${LD_LIBRARY_PATH}
54+
export PKG_CONFIG_PATH=${GKLIB_ROOT}/lib/pkgconfig:${METIS32_ROOT}/lib/pkgconfig:${PARMETIS32_ROOT}/lib/pkgconfig:${SUPERLU32_DIST_ROOT}/lib/pkgconfig:${PEXSI32_ROOT}/lib/pkgconfig:${PKG_CONFIG_PATH}
55+
export CPATH=${GKLIB_ROOT}/include:${METIS32_ROOT}/include:${PARMETIS32_ROOT}/include:${SUPERLU32_DIST_ROOT}/include:${PEXSI32_ROOT}/include:${CPATH}
56+
export CMAKE_PREFIX_PATH=${PEXSI32_ROOT}:${SUPERLU_DIST32_ROOT}:${PARMETIS32_ROOT}:${METIS32_ROOT}:${GKLIB_ROOT}:${CMAKE_PREFIX_PATH}
57+
rm -rf build
5358
cmake -B build ${{ matrix.build_args }}
5459
cmake --build build -j2

‎.github/workflows/build_test_makefile.yml‎

Lines changed: 4 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -16,10 +16,12 @@ jobs:
1616
container: ghcr.io/deepmodeling/abacus-${{ matrix.tag }}
1717
steps:
1818
- name: Checkout
19-
uses: actions/checkout@v5
19+
uses: actions/checkout@v6
2020
- name: Build
2121
run: |
2222
export I_MPI_CXX=icpx
23+
chmod a+x generate_build_info.sh
2324
cd source
24-
make -j2 ${{ matrix.build_args }}
25+
mkdir build && cd build
26+
make -f ../Makefile -j2 ${{ matrix.build_args }}
2527

‎.github/workflows/coverage.yml‎

Lines changed: 59 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -12,25 +12,77 @@ jobs:
1212
container: ghcr.io/deepmodeling/abacus-gnu
1313
steps:
1414
- name: Checkout
15-
uses: actions/checkout@v5
16-
- name: Install Requirements for Coverage Testing
15+
uses: actions/checkout@v6
16+
with:
17+
submodules: recursive
18+
19+
- name: Install Perl Dependencies and Coverage Tools
1720
run: |
18-
apt update && apt install -y lcov gpg curl jq ca-certificates
19-
- name: Building
21+
apt update && apt install -y curl jq ca-certificates python3-pip
22+
apt install -y lcov perl-modules
23+
apt install -y libcapture-tiny-perl libdatetime-perl libjson-perl libperlio-gzip-perl
24+
lcov --version
25+
26+
- name: Building with Coverage
2027
run: |
21-
cmake -B build -DENABLE_COVERAGE=ON -DBUILD_TESTING=ON -DENABLE_MLALGO=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON
28+
rm -rf build/
29+
rm -f CMakeCache.txt
30+
31+
mkdir -p build
32+
chmod -R 755 build/
33+
34+
cmake -B build \
35+
-DENABLE_COVERAGE=ON \
36+
-DBUILD_TESTING=ON \
37+
-DENABLE_MLALGO=ON \
38+
-DENABLE_LIBXC=ON \
39+
-DENABLE_LIBRI=ON \
40+
-DENABLE_GOOGLEBENCH=ON \
41+
-DENABLE_RAPIDJSON=ON \
42+
-DCMAKE_BUILD_TYPE=Debug \
43+
-DCMAKE_CXX_FLAGS="--coverage -fprofile-arcs -ftest-coverage" \
44+
-DCMAKE_EXE_LINKER_FLAGS="--coverage"
2245
cmake --build build -j`nproc`
2346
cmake --install build
47+
2448
- name: Testing
2549
env:
2650
OMP_NUM_THREADS: 1
2751
run: |
28-
cmake --build build --target test ARGS="-V --timeout 21600" || exit 0
52+
chmod -R 755 build/
53+
cmake --build build --target test ARGS="-V --timeout 21600" || echo "Some tests failed but continuing for coverage"
54+
55+
- name: Generate Coverage Data
56+
run: |
57+
cd build
58+
59+
lcov --directory . --capture --output-file coverage.info
60+
61+
lcov --remove coverage.info '/usr/*' '*/test/*' '*/external/*' '*/build/*' --output-file coverage.filtered.info
62+
63+
genhtml coverage.filtered.info --output-directory coverage-report
64+
65+
cd ..
66+
2967
- name: Upload Coverage to Codecov
3068
uses: codecov/codecov-action@v5
3169
if: ${{ ! cancelled() }}
3270
with:
3371
fail_ci_if_error: true
3472
token: ${{ secrets.CODECOV_TOKEN }}
35-
skip_validation: true
73+
files: ./build/coverage.xml,./build/coverage.info
74+
directory: ./build/
75+
flags: unittests
76+
name: codecov-umbrella
3677
verbose: true
78+
79+
- name: Upload Coverage Report Artifact
80+
uses: actions/upload-artifact@v5
81+
if: always()
82+
with:
83+
name: coverage-report
84+
path: |
85+
build/coverage-report/
86+
build/coverage.info
87+
build/coverage.xml
88+
retention-days: 30

‎.github/workflows/cuda.yml‎

Lines changed: 2 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -21,7 +21,7 @@ jobs:
2121

2222
steps:
2323
- name: Checkout
24-
uses: actions/checkout@v5
24+
uses: actions/checkout@v6
2525
with:
2626
submodules: recursive
2727

@@ -33,6 +33,7 @@ jobs:
3333
- name: Build
3434
run: |
3535
nvidia-smi
36+
rm -rf build
3637
cmake -B build -DUSE_CUDA=ON -DBUILD_TESTING=ON
3738
cmake --build build -j4
3839
cmake --install build

‎.github/workflows/devcontainer.yml‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -17,7 +17,7 @@ jobs:
1717
dockerfile: ["gnu","intel","cuda"]
1818
steps:
1919
- name: Checkout
20-
uses: actions/checkout@v5
20+
uses: actions/checkout@v6
2121

2222
- name: Docker meta
2323
id: meta

‎.github/workflows/doxygen.yml‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -30,7 +30,7 @@ jobs:
3030
if: github.repository_owner == 'deepmodeling'
3131
steps:
3232
- name: Checkout
33-
uses: actions/checkout@v5
33+
uses: actions/checkout@v6
3434

3535
- name: Install Doxygen
3636
run: sudo apt-get install doxygen graphviz -y

‎.github/workflows/dynamic.yml‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -13,7 +13,7 @@ jobs:
1313
container: ghcr.io/deepmodeling/abacus-gnu
1414
steps:
1515
- name: Checkout
16-
uses: actions/checkout@v5
16+
uses: actions/checkout@v6
1717
- name: Building
1818
run: |
1919
cmake -B build -DENABLE_ASAN=1 -DENABLE_MLALGO=1 -DENABLE_LIBXC=1

‎.github/workflows/performance.yml‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -14,7 +14,7 @@ jobs:
1414
timeout-minutes: 2880
1515
steps:
1616
- name: Checkout
17-
uses: actions/checkout@v5
17+
uses: actions/checkout@v6
1818
- name: Install Requirements
1919
run: |
2020
apt install -y time

‎.github/workflows/pytest.yml‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -11,7 +11,7 @@ jobs:
1111
image: ghcr.io/deepmodeling/abacus-gnu
1212
steps:
1313
- name: Checkout
14-
uses: actions/checkout@v5
14+
uses: actions/checkout@v6
1515
- name: Set up Python
1616
uses: actions/setup-python@v6
1717
with:

‎.github/workflows/test.yml‎

Lines changed: 39 additions & 39 deletions
Original file line numberDiff line numberDiff line change
@@ -18,7 +18,7 @@ jobs:
1818
- /tmp/ccache:/github/home/.ccache
1919
steps:
2020
- name: Checkout repository
21-
uses: actions/checkout@v5
21+
uses: actions/checkout@v6
2222
with:
2323
fetch-depth: 0
2424
# We will handle submodules manually after fixing ownership
@@ -60,130 +60,130 @@ jobs:
6060
GTEST_COLOR: 'yes'
6161
OMP_NUM_THREADS: '2'
6262
run: |
63-
cmake --build build --target test ARGS="-V --timeout 1700 -R integrated_test"
64-
63+
ctest --test-dir build -V --timeout 1700 -R integrated_test
64+
6565
- name: Module_Base Unittests
6666
env:
6767
GTEST_COLOR: 'yes'
6868
OMP_NUM_THREADS: '2'
6969
run: |
70-
cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_BASE"
71-
70+
ctest --test-dir build -V --timeout 1700 -R MODULE_BASE
71+
7272
- name: Module_IO Unittests
7373
env:
7474
GTEST_COLOR: 'yes'
7575
OMP_NUM_THREADS: '2'
7676
run: |
77-
cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_IO"
78-
77+
ctest --test-dir build -V --timeout 1700 -R MODULE_IO
78+
7979
- name: Module_HSolver Unittests
8080
env:
8181
GTEST_COLOR: 'yes'
8282
OMP_NUM_THREADS: '2'
8383
run: |
84-
cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_HSOLVER"
85-
84+
ctest --test-dir build -V --timeout 1700 -R MODULE_HSOLVER
85+
8686
- name: Module_Cell Unittests
8787
env:
8888
GTEST_COLOR: 'yes'
8989
OMP_NUM_THREADS: '2'
9090
run: |
91-
cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_CELL"
92-
91+
ctest --test-dir build -V --timeout 1700 -R MODULE_CELL
92+
9393
- name: Module_MD Unittests
9494
env:
9595
GTEST_COLOR: 'yes'
9696
OMP_NUM_THREADS: '2'
9797
run: |
98-
cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_MD"
99-
98+
ctest --test-dir build -V --timeout 1700 -R MODULE_MD
99+
100100
- name: source_psi Unittests
101101
env:
102102
GTEST_COLOR: 'yes'
103103
OMP_NUM_THREADS: '2'
104104
run: |
105-
cmake --build build --target test ARGS="-V --timeout 1700 -R source_psi"
106-
105+
ctest --test-dir build -V --timeout 1700 -R source_psi
106+
107107
- name: Module_RI Unittests
108108
env:
109109
GTEST_COLOR: 'yes'
110110
OMP_NUM_THREADS: '2'
111111
run: |
112-
cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_RI"
113-
112+
ctest --test-dir build -V --timeout 1700 -R MODULE_RI
113+
114114
- name: 01_PW Test
115115
env:
116116
GTEST_COLOR: 'yes'
117117
OMP_NUM_THREADS: '2'
118118
run: |
119-
cmake --build build --target test ARGS="-V --timeout 1700 -R 01_PW"
120-
119+
ctest --test-dir build -V --timeout 1700 -R 01_PW
120+
121121
- name: 02_NAO_Gamma Test
122122
env:
123123
GTEST_COLOR: 'yes'
124124
OMP_NUM_THREADS: '2'
125125
run: |
126-
cmake --build build --target test ARGS="-V --timeout 1700 -R 02_NAO_Gamma"
127-
126+
ctest --test-dir build -V --timeout 1700 -R 02_NAO_Gamma
127+
128128
- name: 03_NAO_multik Test
129129
env:
130130
GTEST_COLOR: 'yes'
131131
OMP_NUM_THREADS: '2'
132132
run: |
133-
cmake --build build --target test ARGS="-V --timeout 1700 -R 03_NAO_multik"
134-
135-
- name: 04_LJ_DP Test
133+
ctest --test-dir build -V --timeout 1700 -R 03_NAO_multik
134+
135+
- name: 04_FF Test
136136
env:
137137
GTEST_COLOR: 'yes'
138138
OMP_NUM_THREADS: '2'
139139
run: |
140-
cmake --build build --target test ARGS="-V --timeout 1700 -R 04_LJ_DP"
141-
140+
ctest --test-dir build -V --timeout 1700 -R 04_FF
141+
142142
- name: 05_rtTDDFT Test
143143
env:
144144
GTEST_COLOR: 'yes'
145145
OMP_NUM_THREADS: '2'
146146
run: |
147-
cmake --build build --target test ARGS="-V --timeout 1700 -R 05_rtTDDFT"
148-
147+
ctest --test-dir build -V --timeout 1700 -R 05_rtTDDFT
148+
149149
- name: 06_SDFT Test
150150
env:
151151
GTEST_COLOR: 'yes'
152152
OMP_NUM_THREADS: '2'
153153
run: |
154-
cmake --build build --target test ARGS="-V --timeout 1700 -R 06_SDFT"
155-
154+
ctest --test-dir build -V --timeout 1700 -R 06_SDFT
155+
156156
- name: 07_OFDFT Test
157157
env:
158158
GTEST_COLOR: 'yes'
159159
OMP_NUM_THREADS: '2'
160160
run: |
161-
cmake --build build --target test ARGS="-V --timeout 1700 -R 07_OFDFT"
162-
161+
ctest --test-dir build -V --timeout 1700 -R 07_OFDFT
162+
163163
- name: 08_EXX Test
164164
env:
165165
GTEST_COLOR: 'yes'
166166
OMP_NUM_THREADS: '2'
167167
run: |
168-
cmake --build build --target test ARGS="-V --timeout 1700 -R 08_EXX"
169-
168+
ctest --test-dir build -V --timeout 1700 -R 08_EXX
169+
170170
- name: 09_DeePKS Test
171171
env:
172172
GTEST_COLOR: 'yes'
173173
OMP_NUM_THREADS: '2'
174174
run: |
175-
cmake --build build --target test ARGS="-V --timeout 1700 -R 09_DeePKS"
176-
175+
ctest --test-dir build -V --timeout 1700 -R 09_DeePKS
176+
177177
- name: 10_others Test
178178
env:
179179
GTEST_COLOR: 'yes'
180180
OMP_NUM_THREADS: '2'
181181
run: |
182-
cmake --build build --target test ARGS="-V --timeout 1700 -R 10_others"
183-
182+
ctest --test-dir build -V --timeout 1700 -R 10_others
183+
184184
- name: Other Unittests
185185
env:
186186
GTEST_COLOR: 'yes'
187187
OMP_NUM_THREADS: '2'
188188
run: |
189-
cmake --build build --target test ARGS="-V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_LJ_DP|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|12_NAO_Gamma_GPU|13_NAO_multik_GPU|15_rtTDDFT_GPU|16_SDFT_GPU|MODULE_BASE|MODULE_IO|MODULE_HSOLVER|MODULE_CELL|MODULE_MD|source_psi|MODULE_RI'"
189+
ctest --test-dir build -V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_FF|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|12_NAO_Gamma_GPU|13_NAO_multik_GPU|15_rtTDDFT_GPU|16_SDFT_GPU|MODULE_BASE|MODULE_IO|MODULE_HSOLVER|MODULE_CELL|MODULE_MD|source_psi|MODULE_RI'

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